CID 3046335

Brn 0723557

Structural Information

Molecular Formula
C21H29Cl2N5O2
SMILES
CCCN1C(=NC(=C1C(=O)N)NC(=O)CC2=CC=C(C=C2)N(CCCl)CCCl)CC
InChI
InChI=1S/C21H29Cl2N5O2/c1-3-11-28-17(4-2)25-21(19(28)20(24)30)26-18(29)14-15-5-7-16(8-6-15)27(12-9-22)13-10-23/h5-8H,3-4,9-14H2,1-2H3,(H2,24,30)(H,26,29)
InChIKey
XOCJINZIPCLPDZ-UHFFFAOYSA-N
Compound name
5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2-ethyl-3-propylimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.16983 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.17711 211.7
[M+Na]+ 476.15905 217.0
[M-H]- 452.16255 215.8
[M+NH4]+ 471.20365 220.8
[M+K]+ 492.13299 210.8
[M+H-H2O]+ 436.16709 202.3
[M+HCOO]- 498.16803 224.0
[M+CH3COO]- 512.18368 241.2
[M+Na-2H]- 474.14450 207.2
[M]+ 453.16928 218.2
[M]- 453.17038 218.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.